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https://github.com/ANL-CEEESA/LLEPE.git
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Updated documentation. Also changed authors and owner to ANL
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docs/build/html/_sources/guide/install.rst.txt
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.. _install:
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************
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Installation
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************
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Prerequisites
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=============
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LLEPE requires python3 (>=3.5) with the development headers.
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Stable Release
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==============
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There is currently no stable release
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Bleeding-edge version
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=====================
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To install the latest master version:
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.. code-block:: bash
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pip install git+https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git
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Development version
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===================
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To contribute to Stable-Baselines, with support for running tests and building the documentation.
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.. code-block:: bash
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git clone https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git && cd parameter-estimation
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pip install -e .[docs,tests]
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Using Docker Images
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===================
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Not set up yet.
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docs/build/html/_sources/guide/quickstart.rst.txt
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.. _quickstart:
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***************
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Getting Started
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***************
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Here is a quick example of how to fit an xml thermodynamic model to experimental data.
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This code fits Nd standard enthalpy in the "twophase.xml" cantera file to the
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experimental data in "Nd_exp_data.csv".
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This code requires that you copy and paste the "elementz.xml" file in the llepe's data folder into
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the Cantera's data folder located in your environments site-packages folder.
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The code then produces a parity plot of the measured and predicted concentrations of Nd 3+ in the
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aqueous phase.
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.. code-block:: python
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from llepe import LLEPE
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opt_dict = {'Nd(H(A)2)3(org)_h0': {'upper_element_name': 'species',
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'upper_attrib_name': 'name',
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'upper_attrib_value': 'Nd(H(A)2)3(org)',
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'lower_element_name': 'h0',
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'lower_attrib_name': None,
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'lower_attrib_value': None,
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'input_format': '{0}',
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'input_value': -4.7e6}}
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searcher_parameters = {'exp_data': 'Nd_exp_data.csv',
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'phases_xml_filename': 'twophase.xml',
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'opt_dict': opt_dict,
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'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],
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'aq_solvent_name': 'H2O(L)',
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'extractant_name': '(HA)2(org)',
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'diluant_name': 'dodecane',
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'complex_names': ['Nd(H(A)2)3(org)'],
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'extracted_species_ion_names': ['Nd+++'],
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'aq_solvent_rho': 1000.0,
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'extractant_rho': 960.0,
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'diluant_rho': 750.0}
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searcher = LLEPE(**searcher_parameters)
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est_enthalpy = searcher.fit()
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searcher.update_xml(est_enthalpy)
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searcher.parity_plot(print_r_squared=True)
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The code should return something like this
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.. figure:: ../_static/img/quick_start_output.png
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